1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 205612
• 分子式: C28H24ClN3O3
• 平均质量: 485.96146
• 单一同位素质量: 485.15061932
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1cc(c(cc1)OC)OC)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H24ClN3O3/c1-34-24-12-11-17(15-25(24)35-2)13-14-30-28(33)23-16-20-18-7-4-6-10-22(18)31-27(20)26(32-23)19-8-3-5-9-21(19)29/h3-12,15-16,31H,13-14H2,1-2H3,(H,30,33)
• InChIKey: LESKEPYEDCEBBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164261522
• PubChem CID: 5575979

理论计算性质

• Acid pKa: 12.234087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.668291
• LogD (pH = 7.4): 5.6682863
• Log P: 5.668292
• 摩尔折射率: 136.7814 cm^3
• 极化性: 56.182663 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds